@MOLECULE 118796428 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0671 -0.2868 1.5801 O.3 1 noname -0.2798 2 O2 0.8089 1.9577 -3.4124 O.3 1 noname -0.2798 3 O3 -6.7294 -1.0510 2.3583 O.3 1 noname -0.2753 4 N1 -2.9429 -1.9425 0.6820 N.3 1 noname -0.3122 5 C1 -0.7619 -1.3523 -0.2477 C.3 1 noname 0.0249 6 C2 0.1089 -0.2315 -0.5901 C.2 1 noname -0.0294 7 C3 -2.0709 -0.8202 0.3391 C.3 1 noname -0.0003 8 C4 1.0035 0.2661 0.3502 C.2 1 noname -0.0272 9 C5 1.8325 1.3331 0.0242 C.2 1 noname -0.0276 10 C6 1.7671 1.9024 -1.2422 C.2 1 noname -0.0343 11 C7 0.0434 0.3378 -1.8565 C.2 1 noname -0.0371 12 C8 0.8725 1.4048 -2.1825 C.2 1 noname -0.0237 13 C9 -4.1937 -1.4341 1.2427 C.3 1 noname 0.0232 14 C10 2.7721 1.8558 1.0119 C.3 1 noname 0.0109 15 C11 -5.0646 -2.5548 1.5852 C.2 1 noname -0.0191 16 C12 2.6379 3.0232 -1.5846 C.3 1 noname 0.0095 17 C13 -6.3176 -2.3177 2.1380 C.2 1 noname 0.0077 18 C14 -4.6405 -3.8590 1.3583 C.2 1 noname -0.0436 19 C15 2.0220 -1.3378 1.5778 C.3 1 noname 0.0423 20 C16 -7.1467 -3.3846 2.4641 C.2 1 noname -0.0289 21 C17 -5.4696 -4.9260 1.6844 C.2 1 noname -0.0706 22 C18 -6.7227 -4.6888 2.2372 C.2 1 noname -0.0516 23 C19 -0.1460 3.0087 -3.4101 C.3 1 noname 0.0423 24 C20 -7.4077 -0.5670 1.2085 C.3 1 noname 0.0423 25 H1 -0.9755 -1.9336 -1.1446 H 1 noname 0.0330 26 H2 -0.2658 -1.9866 0.4869 H 1 noname 0.0330 27 H3 -2.5670 -0.1859 -0.3954 H 1 noname 0.0431 28 H4 -1.8572 -0.2389 1.2360 H 1 noname 0.0431 29 H5 -0.6130 -0.0274 -2.5465 H 1 noname 0.0654 30 H6 -2.4777 -2.5373 1.3708 H 1 noname 0.1225 31 H7 -4.6899 -0.7998 0.5082 H 1 noname 0.0479 32 H8 -3.9801 -0.8527 2.1396 H 1 noname 0.0479 33 H9 2.2230 2.2065 1.8857 H 1 noname 0.0280 34 H10 3.3319 2.6844 0.5780 H 1 noname 0.0280 35 H11 3.4630 1.0669 1.3093 H 1 noname 0.0280 36 H12 2.1387 3.9600 -1.3370 H 1 noname 0.0280 37 H13 2.8576 2.9996 -2.6520 H 1 noname 0.0280 38 H14 3.5674 2.9466 -1.0205 H 1 noname 0.0280 39 H15 -3.7210 -4.0331 0.9527 H 1 noname 0.0626 40 H16 2.0733 -1.7843 2.5708 H 1 noname 0.0535 41 H17 1.7256 -2.0964 0.8533 H 1 noname 0.0535 42 H18 2.9999 -0.9396 1.3075 H 1 noname 0.0535 43 H19 -8.0662 -3.2106 2.8698 H 1 noname 0.0650 44 H20 -5.1585 -5.8830 1.5179 H 1 noname 0.0622 45 H21 -7.3311 -5.4718 2.4765 H 1 noname 0.0623 46 H22 -0.1973 3.4552 -4.4031 H 1 noname 0.0535 47 H23 -1.1240 2.6105 -3.1398 H 1 noname 0.0535 48 H24 0.1504 3.7672 -2.6856 H 1 noname 0.0535 49 H25 -7.7402 0.4556 1.3864 H 1 noname 0.0535 50 H26 -8.2714 -1.1994 1.0031 H 1 noname 0.0535 51 H27 -6.7321 -0.5859 0.3533 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 19 1 3 2 12 1 4 2 23 1 5 3 17 1 6 3 24 1 7 4 7 1 8 4 13 1 9 4 30 1 10 5 6 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 11 2 16 7 27 1 17 7 28 1 18 8 9 2 19 9 10 1 20 9 14 1 21 10 12 2 22 10 16 1 23 11 12 1 24 11 29 1 25 13 15 1 26 13 31 1 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 17 1 32 15 18 2 33 16 36 1 34 16 37 1 35 16 38 1 36 17 20 2 37 18 21 1 38 18 39 1 39 19 40 1 40 19 41 1 41 19 42 1 42 20 22 1 43 20 43 1 44 21 22 2 45 21 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1